MMsINC Database Search


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MMsINC code: MMs01716629

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N(Cc1occc1)CC(=O)NC1CC1)c1ccc(cc1)C

InChI:

InChI=1/C17H20N2O4S/c1-13-4-8-16(9-5-13)24(21,22)19(11-15-3-2-10-23-15)12-17(20)18-14-6-7-14/h2-5,8-10,14H,6-7,11-12H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2257 kcal/mol

Physical Properties
Molecular Weight: 348.423 g/mol	logS: -4.01678	SlogP: 2.32392	Reactive groups: 0

Topological Properties
Globularity: 0.104369	Sterimol/B1: 2.66038	Sterimol/B2: 2.72217	Sterimol/B3: 5.0653
Sterimol/B4: 9.44893	Sterimol/L: 15.0795

Surface and Volume Properties
Accessible surface: 593.992	Positive charged surface: 337.97	Negative charged surface: 256.022	Volume: 325.125
Hydrophobic surface: 455.172	Hydrophilic surface: 138.82

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.